REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ptr_1_A DATA FIRST_RESID 231 DATA SEQUENCE HRFKVYNYMS PTFCDHCGSL LWGLVKQGLK CEDCGMNVHH KCREKVANLC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 231 H HA 0.000 nan 4.556 nan 0.000 0.296 231 H C 0.000 175.148 175.328 -0.300 0.000 0.993 231 H CA 0.000 55.834 56.048 -0.357 0.000 1.023 231 H CB 0.000 29.337 29.762 -0.708 0.000 1.292 232 R N 2.339 122.716 120.500 -0.205 0.000 2.790 232 R HA 0.293 4.634 4.340 0.001 0.000 0.274 232 R C -1.034 175.195 176.300 -0.117 0.000 1.334 232 R CA -0.512 55.527 56.100 -0.103 0.000 1.543 232 R CB -0.175 30.085 30.300 -0.066 0.000 1.154 232 R HN 0.137 nan 8.270 nan 0.000 0.601 233 F N 1.963 121.934 119.950 0.035 0.000 2.445 233 F HA 0.352 4.880 4.527 0.001 0.000 0.359 233 F C 0.970 176.779 175.800 0.016 0.000 1.101 233 F CA 0.303 58.303 58.000 0.002 0.000 1.177 233 F CB 1.030 40.011 39.000 -0.032 0.000 1.110 233 F HN 0.246 nan 8.300 nan 0.000 0.522 234 K N 2.452 122.996 120.400 0.240 0.000 2.375 234 K HA 0.729 5.050 4.320 0.001 0.000 0.249 234 K C -0.957 175.743 176.600 0.166 0.000 0.942 234 K CA -0.911 55.475 56.287 0.165 0.000 0.806 234 K CB 1.520 34.093 32.500 0.122 0.000 1.227 234 K HN 0.546 nan 8.250 nan 0.000 0.430 235 V N 2.086 122.081 119.914 0.136 0.000 2.763 235 V HA 0.450 4.570 4.120 0.001 0.000 0.306 235 V C -0.762 175.421 176.094 0.148 0.000 1.059 235 V CA 0.531 62.915 62.300 0.140 0.000 1.138 235 V CB 0.140 32.067 31.823 0.173 0.000 0.940 235 V HN 0.823 nan 8.190 nan 0.000 0.489 236 Y N 5.340 125.618 120.300 -0.038 0.000 2.524 236 Y HA 0.541 5.091 4.550 0.000 0.000 0.347 236 Y C -0.156 175.610 175.900 -0.223 0.000 1.005 236 Y CA -1.124 56.833 58.100 -0.238 0.000 1.025 236 Y CB 1.939 40.103 38.460 -0.492 0.000 1.275 236 Y HN 0.672 nan 8.280 nan 0.000 0.460 237 N N 4.231 122.649 118.700 -0.471 0.000 2.444 237 N HA 0.204 4.944 4.740 0.001 0.000 0.262 237 N C -1.719 173.637 175.510 -0.257 0.000 0.974 237 N CA -0.333 52.598 53.050 -0.198 0.000 0.933 237 N CB 0.855 39.230 38.487 -0.185 0.000 1.137 237 N HN 0.486 nan 8.380 nan 0.000 0.498 238 Y N 1.098 121.458 120.300 0.100 0.000 2.334 238 Y HA 0.252 4.803 4.550 0.001 0.000 0.328 238 Y C 1.558 177.498 175.900 0.068 0.000 1.130 238 Y CA -0.695 57.502 58.100 0.162 0.000 1.163 238 Y CB 1.168 39.701 38.460 0.123 0.000 1.207 238 Y HN 0.331 nan 8.280 nan 0.000 0.471 239 M N 0.609 120.341 119.600 0.221 0.000 2.492 239 M HA 0.133 4.614 4.480 0.001 0.000 0.255 239 M C -0.018 176.349 176.300 0.111 0.000 1.139 239 M CA 0.341 55.714 55.300 0.122 0.000 1.096 239 M CB -0.760 31.891 32.600 0.085 0.000 1.360 239 M HN 0.614 nan 8.290 nan 0.000 0.480 240 S N -0.004 115.778 115.700 0.135 0.000 2.579 240 S HA 0.705 5.176 4.470 0.001 0.000 0.272 240 S C -2.934 171.694 174.600 0.046 0.000 1.141 240 S CA -1.299 56.950 58.200 0.081 0.000 0.843 240 S CB 1.736 64.984 63.200 0.079 0.000 1.122 240 S HN -0.009 nan 8.310 nan 0.000 0.468 241 P HA 0.219 nan 4.420 nan 0.000 0.261 241 P C -0.698 176.500 177.300 -0.170 0.000 1.203 241 P CA 0.306 63.319 63.100 -0.146 0.000 0.767 241 P CB -0.096 31.527 31.700 -0.129 0.000 0.785 242 T N 3.842 118.176 114.554 -0.367 0.000 2.863 242 T HA 0.566 4.917 4.350 0.001 0.000 0.285 242 T C -0.204 174.121 174.700 -0.624 0.000 1.009 242 T CA -0.146 61.751 62.100 -0.339 0.000 0.989 242 T CB 0.724 69.305 68.868 -0.478 0.000 1.004 242 T HN 0.067 nan 8.240 nan 0.000 0.455 243 F N 0.585 120.345 119.950 -0.318 0.000 2.483 243 F HA 0.524 5.051 4.527 -0.000 0.000 0.329 243 F C 0.895 176.459 175.800 -0.393 0.000 1.064 243 F CA -1.241 56.553 58.000 -0.344 0.000 0.986 243 F CB 0.797 39.665 39.000 -0.220 0.000 1.218 243 F HN 0.532 nan 8.300 nan 0.000 0.484 244 C N 2.827 121.959 119.300 -0.280 0.000 2.566 244 C HA 0.149 4.609 4.460 0.001 0.000 0.393 244 C C 1.365 176.290 174.990 -0.108 0.000 1.309 244 C CA -0.579 58.239 59.018 -0.334 0.000 1.801 244 C CB -0.947 26.456 27.740 -0.561 0.000 2.493 244 C HN 0.777 nan 8.230 nan 0.000 0.575 245 D N 1.707 122.062 120.400 -0.074 0.000 2.350 245 D HA -0.085 4.556 4.640 0.001 0.000 0.216 245 D C 1.506 177.816 176.300 0.016 0.000 0.968 245 D CA 1.384 55.374 54.000 -0.017 0.000 0.894 245 D CB -0.069 40.737 40.800 0.009 0.000 0.909 245 D HN 0.930 nan 8.370 nan 0.000 0.520 246 H N -0.433 118.606 119.070 -0.052 0.000 2.388 246 H HA 0.005 4.561 4.556 0.001 0.000 0.304 246 H C 2.007 177.336 175.328 0.002 0.000 1.049 246 H CA 1.709 57.745 56.048 -0.019 0.000 1.371 246 H CB 0.041 29.788 29.762 -0.027 0.000 1.436 246 H HN 0.197 nan 8.280 nan 0.000 0.544 247 C N -1.357 117.890 119.300 -0.089 0.000 3.228 247 C HA 0.662 5.122 4.460 0.001 0.000 0.290 247 C C 1.990 176.968 174.990 -0.020 0.000 1.301 247 C CA 0.425 59.388 59.018 -0.091 0.000 1.703 247 C CB 0.186 27.996 27.740 0.117 0.000 2.141 247 C HN 0.810 nan 8.230 nan 0.000 0.656 248 G N 1.395 110.191 108.800 -0.007 0.000 2.268 248 G HA2 -0.218 3.742 3.960 0.001 0.000 0.240 248 G HA3 -0.218 3.742 3.960 0.001 0.000 0.240 248 G C 0.204 175.202 174.900 0.165 0.000 1.010 248 G CA 0.386 45.501 45.100 0.024 0.000 0.618 248 G HN 0.733 nan 8.290 nan 0.000 0.516 249 S N 0.669 116.473 115.700 0.172 0.000 2.601 249 S HA 0.608 5.079 4.470 0.001 0.000 0.271 249 S C 0.352 174.884 174.600 -0.113 0.000 1.305 249 S CA -0.415 57.892 58.200 0.179 0.000 1.022 249 S CB 1.823 65.146 63.200 0.205 0.000 0.940 249 S HN 0.979 nan 8.310 nan 0.000 0.525 250 L N 2.296 123.299 121.223 -0.367 0.000 2.543 250 L HA 0.067 4.408 4.340 0.001 0.000 0.285 250 L C -0.486 175.713 176.870 -1.118 0.000 1.236 250 L CA 0.656 54.917 54.840 -0.965 0.000 0.871 250 L CB -0.113 41.498 42.059 -0.748 0.000 1.121 250 L HN 0.544 nan 8.230 nan 0.000 0.501 251 L N 6.467 127.117 121.223 -0.955 0.000 2.401 251 L HA 0.095 4.435 4.340 0.001 0.000 0.283 251 L C -0.244 176.363 176.870 -0.438 0.000 1.151 251 L CA -0.377 54.007 54.840 -0.760 0.000 0.942 251 L CB -0.394 41.202 42.059 -0.772 0.000 1.283 251 L HN 0.558 nan 8.230 nan 0.000 0.442 252 W N 3.127 124.432 121.300 0.008 0.000 2.158 252 W HA 0.444 5.104 4.660 0.000 0.000 0.339 252 W C 0.889 177.419 176.519 0.018 0.000 1.294 252 W CA 0.300 57.642 57.345 -0.006 0.000 1.231 252 W CB 0.464 29.931 29.460 0.011 0.000 1.143 252 W HN 0.649 nan 8.180 nan 0.000 0.571 253 G N 0.313 109.256 108.800 0.238 0.000 2.497 253 G HA2 -0.162 3.798 3.960 0.001 0.000 0.686 253 G HA3 -0.162 3.798 3.960 0.001 0.000 0.686 253 G C -0.239 174.730 174.900 0.114 0.000 1.288 253 G CA -0.707 44.492 45.100 0.164 0.000 0.899 253 G HN 0.448 nan 8.290 nan 0.000 0.608 254 L N -0.357 120.921 121.223 0.092 0.000 2.249 254 L HA 0.369 4.709 4.340 0.001 0.000 0.207 254 L C 1.320 178.239 176.870 0.081 0.000 1.090 254 L CA 1.351 56.235 54.840 0.073 0.000 0.802 254 L CB -0.079 42.010 42.059 0.051 0.000 0.947 254 L HN 0.918 nan 8.230 nan 0.000 0.453 255 V N -5.501 114.469 119.914 0.092 0.000 3.159 255 V HA 0.422 4.542 4.120 0.001 0.000 0.308 255 V C -0.207 175.969 176.094 0.137 0.000 1.190 255 V CA -1.438 60.916 62.300 0.089 0.000 1.037 255 V CB 1.739 33.590 31.823 0.047 0.000 1.060 255 V HN 0.243 nan 8.190 nan 0.000 0.437 256 K N 0.289 120.780 120.400 0.152 0.000 3.016 256 K HA -0.278 4.042 4.320 0.001 0.000 0.262 256 K C 1.057 177.875 176.600 0.363 0.000 1.043 256 K CA 1.230 57.656 56.287 0.231 0.000 0.761 256 K CB -1.216 31.388 32.500 0.173 0.000 1.230 256 K HN 0.913 nan 8.250 nan 0.000 0.485 257 Q N -0.420 119.587 119.800 0.346 0.000 2.291 257 Q HA -0.042 4.299 4.340 0.001 0.000 0.206 257 Q C 1.293 177.425 176.000 0.221 0.000 0.976 257 Q CA 1.456 57.426 55.803 0.279 0.000 0.875 257 Q CB 0.304 29.127 28.738 0.142 0.000 0.927 257 Q HN 0.638 nan 8.270 nan 0.000 0.450 258 G N -1.754 107.189 108.800 0.238 0.000 2.490 258 G HA2 0.526 4.486 3.960 0.001 0.000 0.308 258 G HA3 0.526 4.486 3.960 0.001 0.000 0.308 258 G C -1.966 172.906 174.900 -0.047 0.000 1.286 258 G CA -1.059 43.986 45.100 -0.092 0.000 0.825 258 G HN -0.000 nan 8.290 nan 0.000 0.479 259 L N 0.512 121.651 121.223 -0.140 0.000 2.362 259 L HA 0.638 4.978 4.340 0.001 0.000 0.275 259 L C -0.087 176.887 176.870 0.173 0.000 0.998 259 L CA -0.686 54.141 54.840 -0.022 0.000 0.820 259 L CB 2.354 44.281 42.059 -0.220 0.000 1.270 259 L HN 0.531 nan 8.230 nan 0.000 0.415 260 K N 2.338 122.885 120.400 0.243 0.000 2.244 260 K HA 0.390 4.711 4.320 0.001 0.000 0.260 260 K C -0.815 175.897 176.600 0.187 0.000 0.951 260 K CA -0.604 55.789 56.287 0.177 0.000 0.826 260 K CB 1.671 34.064 32.500 -0.179 0.000 1.108 260 K HN 0.720 nan 8.250 nan 0.000 0.433 261 C N 5.095 124.419 119.300 0.040 0.000 2.651 261 C HA 0.089 4.550 4.460 0.001 0.000 0.410 261 C C 1.402 176.317 174.990 -0.124 0.000 1.372 261 C CA -0.010 58.826 59.018 -0.304 0.000 1.707 261 C CB -0.809 26.612 27.740 -0.533 0.000 2.501 261 C HN 0.993 nan 8.230 nan 0.000 0.598 262 E N 2.104 122.251 120.200 -0.088 0.000 2.204 262 E HA -0.163 4.187 4.350 0.001 0.000 0.195 262 E C 1.115 177.685 176.600 -0.050 0.000 0.990 262 E CA 1.518 57.892 56.400 -0.043 0.000 0.821 262 E CB 0.190 29.877 29.700 -0.020 0.000 0.750 262 E HN 0.768 nan 8.360 nan 0.000 0.477 263 D N -0.352 120.006 120.400 -0.070 0.000 2.259 263 D HA -0.050 4.591 4.640 0.001 0.000 0.216 263 D C 1.985 178.257 176.300 -0.046 0.000 0.961 263 D CA 0.980 54.947 54.000 -0.057 0.000 0.878 263 D CB 0.041 40.799 40.800 -0.070 0.000 1.009 263 D HN 0.335 nan 8.370 nan 0.000 0.490 264 C N -1.559 117.716 119.300 -0.042 0.000 3.336 264 C HA 0.684 5.144 4.460 0.001 0.000 0.291 264 C C 1.773 176.753 174.990 -0.016 0.000 1.363 264 C CA 0.306 59.313 59.018 -0.017 0.000 1.737 264 C CB 0.217 27.968 27.740 0.018 0.000 2.274 264 C HN 0.364 nan 8.230 nan 0.000 0.663 265 G N 1.552 110.329 108.800 -0.038 0.000 2.184 265 G HA2 -0.351 3.609 3.960 0.001 0.000 0.264 265 G HA3 -0.351 3.609 3.960 0.001 0.000 0.264 265 G C 0.109 175.004 174.900 -0.008 0.000 0.975 265 G CA 0.562 45.637 45.100 -0.041 0.000 0.642 265 G HN 0.820 nan 8.290 nan 0.000 0.536 266 M N 1.062 120.672 119.600 0.017 0.000 2.248 266 M HA 0.194 4.674 4.480 0.001 0.000 0.343 266 M C -0.359 176.039 176.300 0.164 0.000 1.243 266 M CA 0.497 55.843 55.300 0.077 0.000 1.025 266 M CB 0.095 32.734 32.600 0.065 0.000 1.759 266 M HN 0.201 nan 8.290 nan 0.000 0.452 267 N N 4.959 123.710 118.700 0.084 0.000 2.407 267 N HA 0.557 5.297 4.740 0.001 0.000 0.277 267 N C -1.144 174.300 175.510 -0.111 0.000 0.995 267 N CA -0.427 52.638 53.050 0.025 0.000 0.903 267 N CB 1.895 40.344 38.487 -0.062 0.000 1.218 267 N HN 0.547 nan 8.380 nan 0.000 0.487 268 V N -0.527 119.245 119.914 -0.237 0.000 3.102 268 V HA 0.569 4.689 4.120 0.001 0.000 0.312 268 V C -0.302 175.561 176.094 -0.386 0.000 1.135 268 V CA -0.896 61.187 62.300 -0.362 0.000 1.022 268 V CB 1.610 33.117 31.823 -0.527 0.000 1.056 268 V HN 0.613 nan 8.190 nan 0.000 0.436 269 H N 1.293 120.212 119.070 -0.251 0.000 2.615 269 H HA 0.423 4.979 4.556 0.001 0.000 0.363 269 H C 1.205 176.423 175.328 -0.183 0.000 1.148 269 H CA 0.435 56.374 56.048 -0.182 0.000 1.401 269 H CB 0.687 30.405 29.762 -0.075 0.000 1.461 269 H HN 0.776 nan 8.280 nan 0.000 0.588 270 H N 2.336 121.453 119.070 0.078 0.000 2.357 270 H HA -0.191 4.366 4.556 0.000 0.000 0.296 270 H C 1.837 177.168 175.328 0.005 0.000 1.108 270 H CA 2.080 58.140 56.048 0.020 0.000 1.273 270 H CB 0.231 30.028 29.762 0.058 0.000 1.367 270 H HN 0.643 nan 8.280 nan 0.000 0.498 271 K N 0.259 120.761 120.400 0.171 0.000 2.288 271 K HA -0.010 4.310 4.320 0.001 0.000 0.201 271 K C 1.942 178.560 176.600 0.030 0.000 1.048 271 K CA 1.414 57.753 56.287 0.086 0.000 0.956 271 K CB -0.051 32.498 32.500 0.081 0.000 0.746 271 K HN 0.106 nan 8.250 nan 0.000 0.461 272 C N 0.429 119.741 119.300 0.019 0.000 2.673 272 C HA 0.231 4.691 4.460 0.001 0.000 0.264 272 C C 3.067 177.903 174.990 -0.256 0.000 1.304 272 C CA 0.403 59.370 59.018 -0.085 0.000 1.727 272 C CB -0.395 27.370 27.740 0.042 0.000 1.932 272 C HN 0.692 nan 8.230 nan 0.000 0.563 273 R N 1.380 121.720 120.500 -0.267 0.000 2.096 273 R HA -0.141 4.199 4.340 0.001 0.000 0.240 273 R C 2.072 178.257 176.300 -0.191 0.000 1.139 273 R CA 2.534 58.413 56.100 -0.367 0.000 0.952 273 R CB -1.621 28.467 30.300 -0.353 0.000 0.854 273 R HN 0.679 nan 8.270 nan 0.000 0.436 274 E N 1.385 121.517 120.200 -0.114 0.000 2.401 274 E HA -0.117 4.234 4.350 0.001 0.000 0.199 274 E C 1.967 178.516 176.600 -0.085 0.000 1.023 274 E CA 1.435 57.798 56.400 -0.062 0.000 0.859 274 E CB -0.427 29.255 29.700 -0.030 0.000 0.780 274 E HN 0.809 nan 8.360 nan 0.000 0.523 275 K N -0.587 119.700 120.400 -0.189 0.000 2.367 275 K HA 0.239 4.559 4.320 0.001 0.000 0.194 275 K C 0.238 176.651 176.600 -0.312 0.000 1.027 275 K CA -0.104 56.026 56.287 -0.262 0.000 1.075 275 K CB 1.085 33.337 32.500 -0.413 0.000 0.845 275 K HN 0.222 nan 8.250 nan 0.000 0.529 276 V N 1.959 121.737 119.914 -0.227 0.000 2.686 276 V HA 0.268 4.388 4.120 0.001 0.000 0.295 276 V C 0.361 176.508 176.094 0.089 0.000 1.057 276 V CA -0.928 61.342 62.300 -0.052 0.000 1.012 276 V CB 1.295 33.118 31.823 -0.001 0.000 1.006 276 V HN 0.228 nan 8.190 nan 0.000 0.477 277 A N 3.235 126.144 122.820 0.147 0.000 2.425 277 A HA 0.215 4.536 4.320 0.001 0.000 0.242 277 A C 0.979 178.676 177.584 0.189 0.000 1.077 277 A CA -0.081 52.038 52.037 0.137 0.000 0.781 277 A CB -0.290 18.778 19.000 0.113 0.000 1.020 277 A HN 0.946 nan 8.150 nan 0.000 0.494 278 N N -0.600 118.168 118.700 0.114 0.000 2.396 278 N HA -0.027 4.713 4.740 0.001 0.000 0.180 278 N C 0.255 175.732 175.510 -0.055 0.000 1.028 278 N CA 0.225 53.331 53.050 0.093 0.000 0.893 278 N CB -0.175 38.343 38.487 0.052 0.000 0.967 278 N HN 0.554 nan 8.380 nan 0.000 0.440 279 L N 0.843 122.021 121.223 -0.075 0.000 2.418 279 L HA 0.157 4.498 4.340 0.001 0.000 0.274 279 L C 0.083 176.736 176.870 -0.362 0.000 1.135 279 L CA -0.278 54.463 54.840 -0.166 0.000 0.870 279 L CB -0.089 41.925 42.059 -0.075 0.000 1.154 279 L HN 0.130 nan 8.230 nan 0.000 0.462 280 C N 0.000 119.013 119.300 -0.479 0.000 0.000 280 C HA 0.000 4.460 4.460 0.001 0.000 0.000 280 C CA 0.000 58.689 59.018 -0.548 0.000 0.000 280 C CB 0.000 27.375 27.740 -0.609 0.000 0.000 280 C HN 0.000 nan 8.230 nan 0.000 0.000